CID 10047220

170571-01-4

Structural Information

Molecular Formula
C17H12F3N3O4S
SMILES
C1=CC(=CC=C1C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F)C(=O)O
InChI
InChI=1S/C17H12F3N3O4S/c18-17(19,20)15-9-14(10-1-3-11(4-2-10)16(24)25)23(22-15)12-5-7-13(8-6-12)28(21,26)27/h1-9H,(H,24,25)(H2,21,26,27)
InChIKey
WTHNOVFEXONZMI-UHFFFAOYSA-N
Compound name
4-[2-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

51
Patents

411.05005 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.05733 189.3
[M+Na]+ 434.03927 198.8
[M-H]- 410.04277 192.3
[M+NH4]+ 429.08387 198.0
[M+K]+ 450.01321 192.6
[M+H-H2O]+ 394.04731 178.9
[M+HCOO]- 456.04825 200.0
[M+CH3COO]- 470.06390 217.9
[M+Na-2H]- 432.02472 189.4
[M]+ 411.04950 187.8
[M]- 411.05060 187.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe